2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C17H11N3O4S — CID 51469384

IUPAC2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESN#Cc1ccccc1N1C(=O)C[C@@H](Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C17H11N3O4S/c18-9-10-4-1-2-6-12(10)20-14(21)8-13(16(20)22)25-15-11(17(23)24)5-3-7-19-15/h1-7,13H,8H2,(H,23,24)/t13-/m1/s1
InChIKeyMMWMFNWOMDJMKI-CYBMUJFWSA-N
MW353.36 g/mol
LogP2.08
Rot. Bonds4

About 2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 51469384) has the molecular formula C17H11N3O4S and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID51469384
Molecular FormulaC17H11N3O4S
Molecular Weight353.36 g/mol
Exact Mass353.05
IUPAC Name2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESN#Cc1ccccc1N1C(=O)C[C@@H](Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C17H11N3O4S/c18-9-10-4-1-2-6-12(10)20-14(21)8-13(16(20)22)25-15-11(17(23)24)5-3-7-19-15/h1-7,13H,8H2,(H,23,24)/t13-/m1/s1
InChIKeyMMWMFNWOMDJMKI-CYBMUJFWSA-N
XLogP2.08
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 27762751
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242197
2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242193
2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2225755
2-[(3S)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 51469376
2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
CID 5074619
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7060641
2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 19058038
2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 3502219
2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7379246
2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 7112155
2-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 2242167

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 51469384) is 2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is N#Cc1ccccc1N1C(=O)C[C@@H](Sc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is MMWMFNWOMDJMKI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H11N3O4S/c18-9-10-4-1-2-6-12(10)20-14(21)8-13(16(20)22)25-15-11(17(23)24)5-3-7-19-15/h1-7,13H,8H2,(H,23,24)/t13-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 353.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 51469384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).